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Ca3Sn8

Alexandria ALEX

Alex-ID: agm002141017 · Space group: Immm (#71)

Basic Information

Formula
Ca3Sn8
Alex-ID
agm002141017
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
309.45
ų
Cell a
5.2814
Å
Cell b
3.4475
Å
Cell c
17.2679
Å
α angle
95.61
°
β angle
98.48
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Sn8
Ca
3.00 · 27.3%
Sn
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-0.3020
eV/atom
Corrected total energy
-41.3506
eV
Raw total energy
-41.3506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
5.1003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_11_spg2

Decomposition

CaSn3 CaSn

Computed at

2023-03-24 16:46:57.818583

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002141017).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002141017
data_agm002141017
_cell_length_a     5.28143
_cell_length_b     3.44752
_cell_length_c     17.26791
_cell_angle_alpha  95.61309
_cell_angle_beta   98.47890
_cell_angle_gamma  90.01454
_cell_volume       309.44939
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.36263 0.86703 0.72902 1.00000
  Ca3 Ca 0.63737 0.13297 0.27098 1.00000
  Sn1 Sn 0.27115 0.27200 0.54286 1.00000
  Sn2 Sn 0.72885 0.72800 0.45714 1.00000
  Sn3 Sn 0.45154 0.45614 0.90980 1.00000
  Sn4 Sn 0.54846 0.54386 0.09020 1.00000
  Sn5 Sn 0.09157 0.58809 0.17625 1.00000
  Sn6 Sn 0.90843 0.41191 0.82375 1.00000
  Sn7 Sn 0.17812 0.67169 0.35441 1.00000
  Sn8 Sn 0.82188 0.32831 0.64559 1.00000
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